2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid

C15H12BrNO2S — CID 146639901

IUPAC2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid
SMILESNc1c(CC(=O)S)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO2S/c16-11-6-4-9(5-7-11)15(19)12-3-1-2-10(14(12)17)8-13(18)20/h1-7H,8,17H2,(H,18,20)
InChIKeyOEXYYOMYLCCQBS-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.26
Rot. Bonds4

About 2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid

2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid (PubChem CID 146639901) has the molecular formula C15H12BrNO2S and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid.

Molecular Properties

Compound Name2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid
PubChem CID146639901
Molecular FormulaC15H12BrNO2S
Molecular Weight350.24 g/mol
Exact Mass348.98
IUPAC Name2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid
SMILESNc1c(CC(=O)S)cccc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H12BrNO2S/c16-11-6-4-9(5-7-11)15(19)12-3-1-2-10(14(12)17)8-13(18)20/h1-7H,8,17H2,(H,18,20)
InChIKeyOEXYYOMYLCCQBS-UHFFFAOYSA-N
XLogP3.26
TPSA60.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-(hydroxymethyl)phenyl]-(4-bromophenyl)methanone
CID 125294611
CID 53396336
CID 53396336
sodium;2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid;hydride;hydrate
CID 175430044
[2-amino-3-(2,2-dihydroxyethyl)phenyl]-(4-bromophenyl)methanone
CID 46705399
2-[2-amino-3-(4-bromobenzoyl)phenoxy]acetic acid
CID 169224678
[5-(4-bromobenzoyl)naphthalen-1-yl]-(4-bromophenyl)methanone
CID 19777087
sodium 2-[2-amino-3-(4-iodobenzoyl)phenyl]acetate
CID 23711012
sodium 2-[2-amino-3-(4-fluorobenzoyl)phenyl]acetate
CID 23684695
(2-benzylphenyl)-(4-bromophenyl)methanone
CID 141365768
sodium 2-[2-amino-3-(4-bromobenzoyl)-5-fluorophenyl]acetate
CID 23711006
4-(4-bromobenzoyl)-2,3-dihydroinden-1-one
CID 13193100
2-amino-3-[(2,4-dibromophenyl)methyl]benzoic acid
CID 19612076

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid?
The IUPAC name of 2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid (CID 146639901) is 2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid.
What is the SMILES notation for 2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid?
The canonical SMILES for 2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid is Nc1c(CC(=O)S)cccc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid?
The InChIKey is OEXYYOMYLCCQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2S/c16-11-6-4-9(5-7-11)15(19)12-3-1-2-10(14(12)17)8-13(18)20/h1-7H,8,17H2,(H,18,20).
What are the key properties of 2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid?
2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid has a molecular weight of 350.24 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-3-(4-bromobenzoyl)phenyl]ethanethioic S-acid is sourced from PubChem (CID 146639901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).